9-[3-[3-(1-butylcyclohexyl)-5-(3-phenylphenyl)phenyl]phenyl]-9-[3-[3-(3-phenylphenyl)-5-undecan-5-ylphenyl]phenyl]fluorene;methane

C83H86 — CID 145189191

About 9-[3-[3-(1-butylcyclohexyl)-5-(3-phenylphenyl)phenyl]phenyl]-9-[3-[3-(3-phenylphenyl)-5-undecan-5-ylphenyl]phenyl]fluorene;methane

9-[3-[3-(1-butylcyclohexyl)-5-(3-phenylphenyl)phenyl]phenyl]-9-[3-[3-(3-phenylphenyl)-5-undecan-5-ylphenyl]phenyl]fluorene;methane (PubChem CID 145189191) has the molecular formula C83H86 and a molecular weight of 1083.60 g/mol. Its IUPAC name is 9-[3-[3-(1-butylcyclohexyl)-5-(3-phenylphenyl)phenyl]phenyl]-9-[3-[3-(3-phenylphenyl)-5-undecan-5-ylphenyl]phenyl]fluorene;methane.

Molecular Properties

• Compound Name: 9-[3-[3-(1-butylcyclohexyl)-5-(3-phenylphenyl)phenyl]phenyl]-9-[3-[3-(3-phenylphenyl)-5-undecan-5-ylphenyl]phenyl]fluorene;methane
• PubChem CID: 145189191
• Molecular Formula: C83H86
• Molecular Weight: 1083.60 g/mol
• Exact Mass: 1082.67
• IUPAC Name: 9-[3-[3-(1-butylcyclohexyl)-5-(3-phenylphenyl)phenyl]phenyl]-9-[3-[3-(3-phenylphenyl)-5-undecan-5-ylphenyl]phenyl]fluorene;methane
• SMILES: C.CCCCCCC(CCCC)c1cc(-c2cccc(-c3ccccc3)c2)cc(-c2cccc(C3(c4cccc(-c5cc(-c6cccc(-c7ccccc7)c6)cc(C6(CCCC)CCCCC6)c5)c4)c4ccccc4-c4ccccc43)c2)c1
• InChI: InChI=1S/C82H82.CH4/c1-4-7-10-14-34-62(29-8-5-2)69-52-70(65-37-25-35-63(50-65)60-30-15-11-16-31-60)54-71(53-69)67-39-27-41-74(56-67)82(79-45-21-19-43-77(79)78-44-20-22-46-80(78)82)75-42-28-40-68(57-75)73-55-72(66-38-26-36-64(51-66)61-32-17-12-18-33-61)58-76(59-73)81(47-9-6-3)48-23-13-24-49-81;/h11-12,15-22,25-28,30-33,35-46,50-59,62H,4-10,13-14,23-24,29,34,47-49H2,1-3H3;1H4
• InChIKey: XFOPXCKJHSNECY-UHFFFAOYSA-N
• XLogP: 24.32
• TPSA: 0.00 Ų
• Rotatable Bonds: 21
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1083.60
LogP ≤ 5	24.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[3-[3-(1-butylcyclohexyl)-5-(3-phenylphenyl)phenyl]phenyl]-9-[3-[3-(3-phenylphenyl)-5-undecan-5-ylphenyl]phenyl]fluorene;methane?

The IUPAC name of 9-[3-[3-(1-butylcyclohexyl)-5-(3-phenylphenyl)phenyl]phenyl]-9-[3-[3-(3-phenylphenyl)-5-undecan-5-ylphenyl]phenyl]fluorene;methane (CID 145189191) is 9-[3-[3-(1-butylcyclohexyl)-5-(3-phenylphenyl)phenyl]phenyl]-9-[3-[3-(3-phenylphenyl)-5-undecan-5-ylphenyl]phenyl]fluorene;methane.

What is the SMILES notation for 9-[3-[3-(1-butylcyclohexyl)-5-(3-phenylphenyl)phenyl]phenyl]-9-[3-[3-(3-phenylphenyl)-5-undecan-5-ylphenyl]phenyl]fluorene;methane?

The canonical SMILES for 9-[3-[3-(1-butylcyclohexyl)-5-(3-phenylphenyl)phenyl]phenyl]-9-[3-[3-(3-phenylphenyl)-5-undecan-5-ylphenyl]phenyl]fluorene;methane is C.CCCCCCC(CCCC)c1cc(-c2cccc(-c3ccccc3)c2)cc(-c2cccc(C3(c4cccc(-c5cc(-c6cccc(-c7ccccc7)c6)cc(C6(CCCC)CCCCC6)c5)c4)c4ccccc4-c4ccccc43)c2)c1.

What is the InChIKey of 9-[3-[3-(1-butylcyclohexyl)-5-(3-phenylphenyl)phenyl]phenyl]-9-[3-[3-(3-phenylphenyl)-5-undecan-5-ylphenyl]phenyl]fluorene;methane?

The InChIKey is XFOPXCKJHSNECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H82.CH4/c1-4-7-10-14-34-62(29-8-5-2)69-52-70(65-37-25-35-63(50-65)60-30-15-11-16-31-60)54-71(53-69)67-39-27-41-74(56-67)82(79-45-21-19-43-77(79)78-44-20-22-46-80(78)82)75-42-28-40-68(57-75)73-55-72(66-38-26-36-64(51-66)61-32-17-12-18-33-61)58-76(59-73)81(47-9-6-3)48-23-13-24-49-81;/h11-12,15-22,25-28,30-33,35-46,50-59,62H,4-10,13-14,23-24,29,34,47-49H2,1-3H3;1H4.

What are the key properties of 9-[3-[3-(1-butylcyclohexyl)-5-(3-phenylphenyl)phenyl]phenyl]-9-[3-[3-(3-phenylphenyl)-5-undecan-5-ylphenyl]phenyl]fluorene;methane?

9-[3-[3-(1-butylcyclohexyl)-5-(3-phenylphenyl)phenyl]phenyl]-9-[3-[3-(3-phenylphenyl)-5-undecan-5-ylphenyl]phenyl]fluorene;methane has a molecular weight of 1083.60 g/mol, XLogP of 24.32, 21 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-[3-(1-butylcyclohexyl)-5-(3-phenylphenyl)phenyl]phenyl]-9-[3-[3-(3-phenylphenyl)-5-undecan-5-ylphenyl]phenyl]fluorene;methane is sourced from PubChem (CID 145189191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).